HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2 (5) | 25.807 | 6.019 | 19.571 | 90.00 | 120.15 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 26.053 | 5.731 | 19.434 | 90.00 | 121.12 | 90.00 | -1662.297 eV | 1.16% | Download CIF |
| MACE-OFF | C2 (5) | 25.301 | 5.874 | 19.313 | 90.00 | 119.40 | 90.00 | -189251.290 kJ/mol | 1.02% | Download CIF |
| UMA Best | C2 (5) | 25.811 | 6.020 | 19.575 | 90.00 | 120.14 | 90.00 | -1655.391 eV | 0.01% | Download CIF |
| GAFF+MACE | C2 (5) | 26.530 | 5.654 | 19.504 | 90.00 | 121.94 | 90.00 | -1662.079 eV | 1.70% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 25.862 | 5.854 | 19.263 | 90.00 | 119.79 | 90.00 | -189251.108 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | C2 (5) | 26.097 | 5.975 | 19.431 | 90.00 | 120.08 | 90.00 | -1655.236 eV | 0.43% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.